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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2H	¹A_g
1	2	no	C2	¹A

	hartrees
Energy at 0K	-5223.408574
Energy at 298.15K
HF Energy	-5222.821628
Nuclear repulsion energy	415.553146

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	3101	2986
2	A_g	1506	1450
3	A_g	1333	1284
4	A_g	1080	1040
5	A_g	689	663
6	A_g	193	186
7	A_u	3184	3065
8	A_u	1139	1097
9	A_u	764	736
10	A_u	108	104
11	B_g	3162	3044
12	B_g	1314	1265
13	B_g	976	940
14	B_u	3107	2991
15	B_u	1504	1448
16	B_u	1243	1197
17	B_u	610	587
18	B_u	184	177

Atom	x (Å)	y (Å)	z (Å)
C1	0.495	0.575	0.000
C2	-0.495	-0.575	0.000
Br3	-0.495	2.274	0.000
Br4	0.495	-2.274	0.000
H5	1.121	0.571	0.894
H6	1.121	0.571	-0.894
H7	-1.121	-0.571	0.894
H8	-1.121	-0.571	-0.894

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5173	1.9656	2.8492	1.0919	1.0919	2.1731	2.1731
C2	1.5173		2.8492	1.9656	2.1731	2.1731	1.0919	1.0919
Br3	1.9656	2.8492		4.6542	2.5121	2.5121	3.0469	3.0469
Br4	2.8492	1.9656	4.6542		3.0469	3.0469	2.5121	2.5121
H5	1.0919	2.1731	2.5121	3.0469		1.7889	2.5153	3.0866
H6	1.0919	2.1731	2.5121	3.0469	1.7889		3.0866	2.5153
H7	2.1731	1.0919	3.0469	2.5121	2.5153	3.0866		1.7889
H8	2.1731	1.0919	3.0469	2.5121	3.0866	2.5153	1.7889

All results from a given calculation for CH₂BrCH₂Br (Ethane, 1,2-dibromo-)

using model chemistry: QCISD(T)/6-311G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	109.109	C1	C2	H7	111.752
C1	C2	H8	111.752	C2	C1	Br3	109.109
C2	C1	H5	111.752	C2	C1	H6	111.752
Br3	C1	H5	106.997	Br3	C1	H6	106.997
Br4	C2	H7	106.997	Br4	C2	H8	106.997
H5	C1	H6	110.002	H7	C2	H8	110.002

	hartrees
Energy at 0K	-5223.405010
Energy at 298.15K
HF Energy	-5222.817246
Nuclear repulsion energy	449.310437

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3142	3026
2	A	3082	2967
3	A	1494	1438
4	A	1345	1295
5	A	1220	1174
6	A	1056	1017
7	A	932	897
8	A	564	543
9	A	237	228
10	A	83	80
11	B	3154	3037
12	B	3073	2959
13	B	1487	1432
14	B	1319	1270
15	B	1148	1105
16	B	868	835
17	B	602	579
18	B	362	348

Atom	x (Å)	y (Å)	z (Å)
C1	0.313	0.692	1.184
C2	-0.313	-0.692	1.184
Br3	-0.313	1.811	-0.295
Br4	0.313	-1.811	-0.295
H5	0.031	1.216	2.104
H6	1.402	0.642	1.109
H7	-0.031	-1.216	2.104
H8	-1.402	-0.642	1.109

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5187	1.9567	2.9069	1.0953	1.0927	2.1460	2.1735
C2	1.5187		2.9069	1.9567	2.1460	2.1735	1.0953	1.0927
Br3	1.9567	2.9069		3.6747	2.4948	2.5046	3.8722	3.0285
Br4	2.9069	1.9567	3.6747		3.8722	3.0285	2.4948	2.5046
H5	1.0953	2.1460	2.4948	3.8722		1.7882	2.4333	2.5487
H6	1.0927	2.1735	2.5046	3.0285	1.7882		2.5487	3.0833
H7	2.1460	1.0953	3.8722	2.4948	2.4333	2.5487		1.7882
H8	2.1735	1.0927	3.0285	2.5046	2.5487	3.0833	1.7882

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	112.922	C1	C2	H7	109.293
C1	C2	H8	111.628	C2	C1	Br3	112.922
C2	C1	H5	109.293	C2	C1	H6	111.628
Br3	C1	H5	106.193	Br3	C1	H6	106.998
Br4	C2	H7	106.193	Br4	C2	H8	106.998
H5	C1	H6	109.623	H7	C2	H8	109.623

All results from a given calculation for CH2BrCH2Br (Ethane, 1,2-dibromo-)

using model chemistry: QCISD(T)/6-311G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for CH₂BrCH₂Br (Ethane, 1,2-dibromo-)